1. Effect of NH3 preadsorption on SO2 adsorption on Hf2CO2 MXene.
- Author
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Zhang, Rui-Zhou, Li, Xiao-Hong, and Cui, Hong-Ling
- Subjects
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CARBON dioxide , *CHARGE carrier mobility , *CONDUCTION bands , *GAS detectors , *VALENCE bands - Abstract
Preadsorbing suitable gas molecule on the substrate can effectively improve the adsorption strength of the system. The adsorption properties of preadsorping NH 3 on SO 2 -adsorbed Hf 2 CO 2 monolayer are explored by first-principles calculation. All possible adsorption sites are considered. SO 2 molecule cannot be adsorbed by Hf 2 CO 2 monolayer, while preadsorbing NH 3 can increase the adsorption strength of SO 2 -adsorbed Hf 2 CO 2 monolayer. The adsorption system has the direct semiconductor character and is the reusable SO 2 gas sensor because of short recovery time and the appropriate adsorption strength. Preadsorbing NH 3 can decrease the carrier mobility in conduction band, but has little impact on the carrier mobility in valence band. The charge transfer of the co-adsorption system is also investigated. • Preadsorbing NH 3 can increase the adsorption strength of SO 2 -adsorbed Hf 2 CO 2 monolayer. • The co-adsorption system can be used as reusable SO 2 gas sensor. • Preadsorbing gas molecule can decrease the carrier mobility in conduction band. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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